LAMMPS (8 Feb 2023)
Processor partition = 5
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad
variable out_freq string 100
variable job_name string H2

units      real
atom_style full
pair_style table linear 10000

neighbor 2.0 bin
neigh_modify every 1 delay 0 check no

read_data H2.data
Reading data file ...
  orthogonal box = (0 0 0) to (19.71219 19.71219 19.71219)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  180 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.003 seconds

pair_coeff 1 * pair.table PAIR_H2
WARNING: 5852 of 18000 force values in table PAIR_H2 are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:466)

timestep        0.001

velocity all create 1.0 1985 rot yes dist gaussian

fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 25.0 nhc 4

thermo_style    custom step temp pe etotal pzz f_1[1] f_1[2] f_1[3]
thermo_modify   colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
thermo          ${out_freq}
thermo          100

#dump dcd all dcd ${out_freq} ${job_name}_${ibead}.dcd

#restart ${out_freq} ${job_name}_${ibead}.restart1 ${job_name}_${ibead}.restart2

run 10000
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.55117
  ghost atom cutoff = 11.55117
  binsize = 5.775585, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.97 | 11.97 | 11.97 Mbytes
   Step          Temp          PotEng         TotEng          Pzz          espring         T_ring         virial    
         0   1             -50.292986     -49.759421      16.18218       0              0              4.331435e-14 
       100   0.9951423     -50.292972     -49.761999      16.167253      6.8948763e-13  27.030021     -0.0025924671 
       200   0.98099313    -50.292959     -49.769535      16.12199       4.364663e-11   26.645702     -0.0051895017 
       300   0.95873287    -50.292945     -49.781399      16.050646      4.8814317e-10  26.041069     -0.0077954546 
       400   0.93006021    -50.292933     -49.796685      15.959334      2.6734695e-09  25.262263     -0.010415337  
       500   0.89689329    -50.29292      -49.814369      15.854928      9.8711643e-09  24.361385     -0.013055676  
       600   0.86110024    -50.292904     -49.833451      15.743908      2.8339559e-08  23.389175     -0.015723485  
       700   0.82431428    -50.292887     -49.853062      15.63173       6.8290594e-08  22.389996     -0.018423373  
       800   0.78784526    -50.292868     -49.872501      15.522613      1.4463127e-07  21.399426     -0.021164155  
       900   0.7526687     -50.292845     -49.891248      15.419533      2.77427e-07    20.443961     -0.023953669  
      1000   0.71946253    -50.29282      -49.90894       15.324327      4.9211825e-07  19.542016     -0.026800589  
      1100   0.6886647     -50.29279      -49.925343      15.237994      8.1957891e-07  18.705487     -0.029714543  
      1200   0.66053403    -50.292757     -49.940319      15.160974      1.2961277e-06  17.941403     -0.032707733  
      1300   0.63520454    -50.292719     -49.953796      15.093459      1.963599e-06   17.253404     -0.035794247  
      1400   0.61273022    -50.292676     -49.965745      15.035373      2.869563e-06   16.642957     -0.03898766   
      1500   0.59312003    -50.292628     -49.976159      14.9866        4.0677665e-06  16.110306     -0.042305977  
      1600   0.57636482    -50.292572     -49.985044      14.947135      5.6188557e-06  15.655201     -0.045764398  
      1700   0.56245786    -50.292508     -49.992401      14.916846      7.5914412e-06  15.277461     -0.049383169  
      1800   0.55141125    -50.292438     -49.998224      14.895701      1.0063569e-05  14.977413     -0.053180653  
      1900   0.54326954    -50.292356     -50.002487      14.8841        1.3124682e-05  14.756269     -0.057185281  
      2000   0.53812235    -50.292262     -50.005139      14.882365      1.6878177e-05  14.616461     -0.06142508   
      2100   0.53611706    -50.292157     -50.006103      14.891003      2.1444699e-05  14.561993     -0.065932846  
      2200   0.5374728     -50.292036     -50.005259      14.911208      2.6966349e-05  14.598818     -0.070740681  
      2300   0.54249683    -50.291895     -50.002438      14.944078      3.3612057e-05  14.73528      -0.075893774  
      2400   0.55160424    -50.291734     -49.997418      14.991434      4.1584413e-05  14.982655     -0.081441387  
      2500   0.56534189    -50.291548     -49.989902      15.055565      5.1128356e-05  15.355797     -0.08743341   
      2600   0.58441729    -50.291332     -49.979508      15.139015      6.2542191e-05  15.873922     -0.093934223  
      2700   0.60973261    -50.291079     -49.965747      15.245349      7.6191529e-05  16.561536     -0.10101976   
      2800   0.64242331    -50.290782     -49.948007      15.379156      9.2526793e-05  17.44948      -0.10876973   
      2900   0.68389894    -50.290432     -49.925527      15.54557       0.00011210502  18.576039     -0.11728634   
      3000   0.7358813     -50.29002      -49.89738       15.751474      0.00013561664  19.987983     -0.12666711   
      3100   0.80043068    -50.289531     -49.862449      16.004894      0.00016391766  21.741271     -0.13702882   
      3200   0.87994476    -50.288947     -49.819439      16.314811      0.00019806723  23.901029     -0.14852041   
      3300   0.97710684    -50.288249     -49.766899      16.691936      0.00023936963  26.540142     -0.16126751   
      3400   1.0947513     -50.287415     -49.703294      17.14741       0.00028941795  29.735596     -0.17542667   
      3500   1.2356068     -50.286413     -49.627136      17.692223      0.00035013447  33.561511     -0.19115489   
      3600   1.401879      -50.285209     -49.537215      18.336419      0.00042379924  38.077789     -0.20858771   
      3700   1.5946465     -50.283764     -49.432917      19.085164      0.00051305445  43.313732     -0.22786881   
      3800   1.8130867     -50.282042     -49.314643      19.93789       0.00062086813  49.246998     -0.24911566   
      3900   2.0536114     -50.279989     -49.184254      20.885144      0.0007504384   55.780123     -0.27238956   
      4000   2.3090877     -50.277563     -49.045514      21.903844      0.00090502091  62.71936      -0.29774099   
      4100   2.5684074     -50.274725     -48.904312      22.957566      0.00108767     69.762993     -0.32513211   
      4200   2.8167154     -50.271434     -48.768533      23.996177      0.0013008998   76.507527     -0.35448596   
      4300   3.036538      -50.267666     -48.647475      24.959984      0.0015462956   82.478341     -0.38565277   
      4400   3.2098498     -50.263408     -48.550744      25.787127      0.0018241308   87.185831     -0.41841744   
      4500   3.3207993     -50.258668     -48.486806      26.421384      0.0021330655   90.199435     -0.45253018   
      4600   3.3584953     -50.253474     -48.461498      26.823507      0.0024700053   91.223334     -0.48770345   
      4700   3.3191098     -50.247864     -48.476903      26.979088      0.002830177    90.153547     -0.523627     
      4800   3.2066723     -50.24189      -48.530922      26.900395      0.0032074389   87.099523     -0.55998518   
      4900   3.032313      -50.235626     -48.61769       26.623396      0.0035947863   82.363581     -0.59650144   
      5000   2.8121843     -50.229136     -48.728653      26.202501      0.0039849754   76.384452     -0.63291394   
      5100   2.5646536     -50.222488     -48.854078      25.698898      0.0043711592   69.661033     -0.66900289   
      5200   2.3074927     -50.215744     -48.984547      25.172075      0.0047474367   62.676038     -0.70458409   
      5300   2.0556743     -50.208948     -49.112112      24.671889      0.0051092373   55.836155     -0.73953676   
      5400   1.8201204     -50.202145     -49.230993      24.233676      0.0054535012   49.438049     -0.77374738   
      5500   1.6074397     -50.195362     -49.337688      23.877579      0.0057786579   43.661222     -0.80716644   
      5600   1.4204402     -50.188613     -49.430716      23.612103      0.0060844379   38.581947     -0.83975723   
      5700   1.2590781     -50.181911     -49.510111      23.435375      0.0063715815   34.199035     -0.8715173    
      5800   1.1215024     -50.175255     -49.576861      23.340009      0.0066415095   30.462209     -0.90243963   
      5900   1.0049565     -50.168645     -49.632435      23.316226      0.0068960167   27.296594     -0.93254359   
      6000   0.90642655    -50.162073     -49.678436      23.35333       0.0071370232   24.620327     -0.96187362   
      6100   0.82303426    -50.15554      -49.716398      23.441044      0.0073664003   22.355228     -0.99044001   
      6200   0.75222945    -50.149036     -49.747672      23.571168      0.0075858646   20.432031     -1.0182716    
      6300   0.69185157    -50.142555     -49.773408      23.736184      0.0077969274   18.792049     -1.0454141    
      6400   0.64011849    -50.1361       -49.794555      23.930273      0.0080008828   17.386876     -1.0718977    
      6500   0.59558258    -50.129659     -49.811877      24.148617      0.0081988179   16.177194     -1.0977481    
      6600   0.55707711    -50.123229     -49.825992      24.387764      0.0083916354   15.131309     -1.1230042    
      6700   0.52366443    -50.11681      -49.837401      24.644278      0.0085800803   14.223755     -1.1476911    
      6800   0.49459087    -50.110398     -49.846502      24.915585      0.0087647672   13.43406      -1.1718456    
      6900   0.46924933    -50.103993     -49.853618      25.199975      0.0089462046   12.745734     -1.1954836    
      7000   0.44714908    -50.09759      -49.859007      25.495663      0.0091248169   12.145448     -1.2186489    
      7100   0.42789171    -50.09119      -49.862882      25.801204      0.0093009621   11.62238      -1.2413589    
      7200   0.41115213    -50.084791     -49.865415      26.115435      0.0094749465   11.1677       -1.2636357    
      7300   0.39666341    -50.078389     -49.866743      26.43778       0.0096470373   10.774158     -1.2855199    
      7400   0.38420469    -50.071981     -49.866983      26.767492      0.0098174711   10.435755     -1.3070246    
      7500   0.37359146    -50.065568     -49.866233      27.103933      0.0099864621   10.147478     -1.3281809    
      7600   0.36466763    -50.059148     -49.864574      27.446285      0.010154207    9.9050896     -1.3490095    
      7700   0.35729911    -50.052716     -49.862074      27.794551      0.010320892    9.7049462     -1.3695395    
      7800   0.35136861    -50.046271     -49.858793      28.148371      0.010486691    9.5438621     -1.3897895    
      7900   0.34677153    -50.039813     -49.854788      28.507205      0.010651775    9.4189963     -1.4097881    
      8000   0.34341297    -50.033336     -49.850103      28.870887      0.010816309    9.3277714     -1.4295506    
      8100   0.34120579    -50.026841     -49.844785      29.238802      0.010980456    9.2678199     -1.4491058    
      8200   0.3400696     -50.020321     -49.838872      29.611242      0.011144377    9.2369587     -1.4684765    
      8300   0.33993073    -50.013777     -49.832402      29.987651      0.011308235    9.2331869     -1.4876802    
      8400   0.34072278    -50.007208     -49.82541       30.367811      0.011472193    9.2547003     -1.5067423    
      8500   0.34238718    -50.000608     -49.817922      30.75172       0.011636417    9.2999089     -1.5256766    
      8600   0.34487349    -49.993976     -49.809964      31.138912      0.011801076    9.3674418     -1.5445114    
      8700   0.34813839    -49.987308     -49.801554      31.529558      0.011966343    9.4561231     -1.5632615    
      8800   0.35214326    -49.980605     -49.792714      31.923412      0.012132398    9.5649031     -1.5819515    
      8900   0.35684992    -49.973862     -49.783459      32.320438      0.012299427    9.6927453     -1.6005873    
      9000   0.36221521    -49.967079     -49.773813      32.720589      0.012467623    9.8384771     -1.6191906    
      9100   0.36818518    -49.96025      -49.763799      33.12412       0.012637186    10.000633     -1.6377754    
      9200   0.3746904     -49.953378     -49.753456      33.530521      0.012808324    10.177328     -1.6563518    
      9300   0.3816439     -49.946457     -49.742826      33.940033      0.01298125     10.366198     -1.6749285    
      9400   0.3889426     -49.939487     -49.73196       34.352706      0.013156185    10.564445     -1.6935206    
      9500   0.39647284    -49.932468     -49.720924      34.768109      0.01333335     10.768982     -1.712126     
      9600   0.40411904    -49.925391     -49.709767      35.186397      0.013512971    10.976668     -1.7307508    
      9700   0.41177414    -49.918266     -49.698558      35.606965      0.013695276    11.184595     -1.7493922    
      9800   0.41934973    -49.911084     -49.687333      36.03058       0.013880493    11.390363     -1.7680484    
      9900   0.42678411    -49.903846     -49.676129      36.456503      0.014068856    11.592295     -1.7867244    
     10000   0.43404714    -49.896555     -49.664963      36.884919      0.014260602    11.789574     -1.8054063    
Loop time of 14.691 on 1 procs for 10000 steps with 180 atoms

Performance: 0.059 ns/day, 408.083 hours/ns, 680.690 timesteps/s, 122.524 katom-step/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9459     | 2.9459     | 2.9459     |   0.0 | 20.05
Bond    | 0.0010983  | 0.0010983  | 0.0010983  |   0.0 |  0.01
Neigh   | 6.4646     | 6.4646     | 6.4646     |   0.0 | 44.00
Comm    | 0.54538    | 0.54538    | 0.54538    |   0.0 |  3.71
Output  | 0.0030317  | 0.0030317  | 0.0030317  |   0.0 |  0.02
Modify  | 4.662      | 4.662      | 4.662      |   0.0 | 31.73
Other   |            | 0.06897    |            |       |  0.47

Nlocal:            180 ave         180 max         180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1510 ave        1510 max        1510 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          13680 ave       13680 max       13680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13680
Ave neighs/atom = 76
Ave special neighs/atom = 0
Neighbor list builds = 10000
Dangerous builds not checked
Total wall time: 0:00:14
